2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

C16H24IN3O2S — CID 111142768

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H23N3O2S.HI/c1-2-17-16(19-14-7-8-22(20,21)11-14)18-10-13-9-12-5-3-4-6-15(12)13;/h3-6,13-14H,2,7-11H2,1H3,(H2,17,18,19);1H
InChIKeyGWDIABGZXKYHTO-UHFFFAOYSA-N
MW449.36 g/mol
LogP1.69
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (PubChem CID 111142768) has the molecular formula C16H24IN3O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
PubChem CID111142768
Molecular FormulaC16H24IN3O2S
Molecular Weight449.36 g/mol
Exact Mass449.06
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C16H23N3O2S.HI/c1-2-17-16(19-14-7-8-22(20,21)11-14)18-10-13-9-12-5-3-4-6-15(12)13;/h3-6,13-14H,2,7-11H2,1H3,(H2,17,18,19);1H
InChIKeyGWDIABGZXKYHTO-UHFFFAOYSA-N
XLogP1.69
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909809
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111142070
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-phenylpropyl)guanidine
CID 111141123
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945991
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111755216
2-(2,2-dimethyl-5-phenylpentyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111792287
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[2-(4-methylphenyl)ethyl]guanidine
CID 111792356
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
1-cyclopropyl-3-(2,3-dihydro-1H-inden-1-ylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine;hydroiodide
CID 119140280

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide (CID 111142768) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc21)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
The InChIKey is GWDIABGZXKYHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.HI/c1-2-17-16(19-14-7-8-22(20,21)11-14)18-10-13-9-12-5-3-4-6-15(12)13;/h3-6,13-14H,2,7-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide has a molecular weight of 449.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111142768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).